diethyl 1,1,3,3,4,4,4-heptafluorobut-1-en-2-yl phosphate

C8H10F7O4P — CID 154332294

IUPACdiethyl 1,1,3,3,4,4,4-heptafluorobut-1-en-2-yl phosphate
SMILESCCOP(=O)(OCC)OC(=C(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H10F7O4P/c1-3-17-20(16,18-4-2)19-5(6(9)10)7(11,12)8(13,14)15/h3-4H2,1-2H3
InChIKeyVVIUFJZHKUPHKG-UHFFFAOYSA-N
MW334.12 g/mol
LogP4.49
Rot. Bonds7

About diethyl 1,1,3,3,4,4,4-heptafluorobut-1-en-2-yl phosphate

diethyl 1,1,3,3,4,4,4-heptafluorobut-1-en-2-yl phosphate (PubChem CID 154332294) has the molecular formula C8H10F7O4P and a molecular weight of 334.12 g/mol. Its IUPAC name is diethyl 1,1,3,3,4,4,4-heptafluorobut-1-en-2-yl phosphate.

Molecular Properties

Compound Namediethyl 1,1,3,3,4,4,4-heptafluorobut-1-en-2-yl phosphate
PubChem CID154332294
Molecular FormulaC8H10F7O4P
Molecular Weight334.12 g/mol
Exact Mass334.02
IUPAC Namediethyl 1,1,3,3,4,4,4-heptafluorobut-1-en-2-yl phosphate
SMILESCCOP(=O)(OCC)OC(=C(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H10F7O4P/c1-3-17-20(16,18-4-2)19-5(6(9)10)7(11,12)8(13,14)15/h3-4H2,1-2H3
InChIKeyVVIUFJZHKUPHKG-UHFFFAOYSA-N
XLogP4.49
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.12
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 1,1,3,3,4,4,4-heptafluorobut-1-en-2-yl phosphate?
The IUPAC name of diethyl 1,1,3,3,4,4,4-heptafluorobut-1-en-2-yl phosphate (CID 154332294) is diethyl 1,1,3,3,4,4,4-heptafluorobut-1-en-2-yl phosphate.
What is the SMILES notation for diethyl 1,1,3,3,4,4,4-heptafluorobut-1-en-2-yl phosphate?
The canonical SMILES for diethyl 1,1,3,3,4,4,4-heptafluorobut-1-en-2-yl phosphate is CCOP(=O)(OCC)OC(=C(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of diethyl 1,1,3,3,4,4,4-heptafluorobut-1-en-2-yl phosphate?
The InChIKey is VVIUFJZHKUPHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F7O4P/c1-3-17-20(16,18-4-2)19-5(6(9)10)7(11,12)8(13,14)15/h3-4H2,1-2H3.
What are the key properties of diethyl 1,1,3,3,4,4,4-heptafluorobut-1-en-2-yl phosphate?
diethyl 1,1,3,3,4,4,4-heptafluorobut-1-en-2-yl phosphate has a molecular weight of 334.12 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1,1,3,3,4,4,4-heptafluorobut-1-en-2-yl phosphate is sourced from PubChem (CID 154332294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).